3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

C23H30BrNO4 — CID 73258603

IUPAC3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC1CN(CCOC2CCC3C(=O)C(c4ccc(Br)cc4)=COC3C2)CC(C)O1
InChIInChI=1S/C23H30BrNO4/c1-15-12-25(13-16(2)29-15)9-10-27-19-7-8-20-22(11-19)28-14-21(23(20)26)17-3-5-18(24)6-4-17/h3-6,14-16,19-20,22H,7-13H2,1-2H3
InChIKeyBSMFBYODKTWMSL-UHFFFAOYSA-N
MW464.40 g/mol
LogP4.05
Rot. Bonds5

About 3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73258603) has the molecular formula C23H30BrNO4 and a molecular weight of 464.40 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73258603
Molecular FormulaC23H30BrNO4
Molecular Weight464.40 g/mol
Exact Mass463.14
IUPAC Name3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC1CN(CCOC2CCC3C(=O)C(c4ccc(Br)cc4)=COC3C2)CC(C)O1
InChIInChI=1S/C23H30BrNO4/c1-15-12-25(13-16(2)29-15)9-10-27-19-7-8-20-22(11-19)28-14-21(23(20)26)17-3-5-18(24)6-4-17/h3-6,14-16,19-20,22H,7-13H2,1-2H3
InChIKeyBSMFBYODKTWMSL-UHFFFAOYSA-N
XLogP4.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73258603) is 3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is CC1CN(CCOC2CCC3C(=O)C(c4ccc(Br)cc4)=COC3C2)CC(C)O1.
What is the InChIKey of 3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is BSMFBYODKTWMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrNO4/c1-15-12-25(13-16(2)29-15)9-10-27-19-7-8-20-22(11-19)28-14-21(23(20)26)17-3-5-18(24)6-4-17/h3-6,14-16,19-20,22H,7-13H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 464.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73258603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).